(2S)-1-[2-imino-3-(2-morpholin-4-ylethyl)benzimidazol-1-yl]-3-phenoxypropan-2-ol

C22H28N4O3 — CID 1118371

IUPAC(2S)-1-[2-imino-3-(2-morpholin-4-ylethyl)benzimidazol-1-yl]-3-phenoxypropan-2-ol
SMILES[H]/N=c1\n(CCN2CCOCC2)c2ccccc2n1C[C@H](O)COc1ccccc1
InChIInChI=1S/C22H28N4O3/c23-22-25(11-10-24-12-14-28-15-13-24)20-8-4-5-9-21(20)26(22)16-18(27)17-29-19-6-2-1-3-7-19/h1-9,18,23,27H,10-17H2/b23-22+/t18-/m0/s1
InChIKeyNJNLMJXTBXKHHX-CCWVLBSLSA-N
MW396.49 g/mol
LogP1.69
Rot. Bonds8

About (2S)-1-[2-imino-3-(2-morpholin-4-ylethyl)benzimidazol-1-yl]-3-phenoxypropan-2-ol

(2S)-1-[2-imino-3-(2-morpholin-4-ylethyl)benzimidazol-1-yl]-3-phenoxypropan-2-ol (PubChem CID 1118371) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is (2S)-1-[2-imino-3-(2-morpholin-4-ylethyl)benzimidazol-1-yl]-3-phenoxypropan-2-ol.

Molecular Properties

Compound Name(2S)-1-[2-imino-3-(2-morpholin-4-ylethyl)benzimidazol-1-yl]-3-phenoxypropan-2-ol
PubChem CID1118371
Molecular FormulaC22H28N4O3
Molecular Weight396.49 g/mol
Exact Mass396.22
IUPAC Name(2S)-1-[2-imino-3-(2-morpholin-4-ylethyl)benzimidazol-1-yl]-3-phenoxypropan-2-ol
SMILES[H]/N=c1\n(CCN2CCOCC2)c2ccccc2n1C[C@H](O)COc1ccccc1
InChIInChI=1S/C22H28N4O3/c23-22-25(11-10-24-12-14-28-15-13-24)20-8-4-5-9-21(20)26(22)16-18(27)17-29-19-6-2-1-3-7-19/h1-9,18,23,27H,10-17H2/b23-22+/t18-/m0/s1
InChIKeyNJNLMJXTBXKHHX-CCWVLBSLSA-N
XLogP1.69
TPSA75.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S)-1-[2-imino-3-(2-morpholin-4-ylethyl)benzimidazol-1-yl]-3-phenoxypropan-2-ol with MolForge

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Related Compounds

hydron;1-[2-imino-3-(2-morpholin-4-ylethyl)benzimidazol-1-yl]-3-(4-methylphenoxy)propan-2-ol;chloride
CID 655595
(2R)-1-(2-imino-3-methylbenzimidazol-1-yl)-3-phenoxypropan-2-ol
CID 745112
(2S)-1-(2-imino-3-methylbenzimidazol-1-yl)-3-phenoxypropan-2-ol
CID 745110
1-(3-benzyl-2-iminobenzimidazol-1-yl)-3-phenoxypropan-2-ol
CID 658293
(2R)-1-(3-heptyl-2-iminobenzimidazol-1-yl)-3-phenoxypropan-2-ol
CID 98123592
1-[2-imino-3-(2-piperidin-1-ylethyl)benzimidazol-1-yl]-3-(2-methylphenoxy)propan-2-ol
CID 2952649
(1R)-1-(furan-2-yl)-2-[2-imino-3-(2-morpholin-4-ylethyl)benzimidazol-1-yl]ethanol
CID 1111790
1-(2-imino-3-methylbenzimidazol-1-yl)-3-(4-methylphenoxy)propan-2-ol
CID 2947210
1-[2-(4-methylphenoxy)ethyl]-3-(2-morpholin-4-ylethyl)benzimidazol-2-imine
CID 1259026
1-(2-morpholin-4-ylethyl)-3-(2-phenylethyl)benzimidazol-2-imine;hydrobromide
CID 163329418
(2R)-1-(4-chlorophenoxy)-3-(2-imino-3-propylbenzimidazol-1-yl)propan-2-ol
CID 1118373
(2S)-1-(3-butyl-2-iminobenzimidazol-1-yl)-3-(4-methoxyphenoxy)propan-2-ol
CID 28593377

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-imino-3-(2-morpholin-4-ylethyl)benzimidazol-1-yl]-3-phenoxypropan-2-ol?
The IUPAC name of (2S)-1-[2-imino-3-(2-morpholin-4-ylethyl)benzimidazol-1-yl]-3-phenoxypropan-2-ol (CID 1118371) is (2S)-1-[2-imino-3-(2-morpholin-4-ylethyl)benzimidazol-1-yl]-3-phenoxypropan-2-ol.
What is the SMILES notation for (2S)-1-[2-imino-3-(2-morpholin-4-ylethyl)benzimidazol-1-yl]-3-phenoxypropan-2-ol?
The canonical SMILES for (2S)-1-[2-imino-3-(2-morpholin-4-ylethyl)benzimidazol-1-yl]-3-phenoxypropan-2-ol is [H]/N=c1\n(CCN2CCOCC2)c2ccccc2n1C[C@H](O)COc1ccccc1.
What is the InChIKey of (2S)-1-[2-imino-3-(2-morpholin-4-ylethyl)benzimidazol-1-yl]-3-phenoxypropan-2-ol?
The InChIKey is NJNLMJXTBXKHHX-CCWVLBSLSA-N. The full InChI is InChI=1S/C22H28N4O3/c23-22-25(11-10-24-12-14-28-15-13-24)20-8-4-5-9-21(20)26(22)16-18(27)17-29-19-6-2-1-3-7-19/h1-9,18,23,27H,10-17H2/b23-22+/t18-/m0/s1.
What are the key properties of (2S)-1-[2-imino-3-(2-morpholin-4-ylethyl)benzimidazol-1-yl]-3-phenoxypropan-2-ol?
(2S)-1-[2-imino-3-(2-morpholin-4-ylethyl)benzimidazol-1-yl]-3-phenoxypropan-2-ol has a molecular weight of 396.49 g/mol, XLogP of 1.69, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-imino-3-(2-morpholin-4-ylethyl)benzimidazol-1-yl]-3-phenoxypropan-2-ol is sourced from PubChem (CID 1118371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).